Regensburg 2016 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 52: Focus Session: Realistic Dynamical Mean-Field Approaches
40mm to Correlated Quantum Materials

TT 52.4: Hauptvortrag

Mittwoch, 9. März 2016, 16:45–17:15, H20

Lattice stability of correlated electron materials — •Ivan Leonov — Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Germany

The theoretical understanding of the interplay of electronic correlations and lattice, and, in particular, the realistic description of strongly correlated electron materials, is one of the most challenging problems in condensed matter physics. In this talk, I will report results of the application of the LDA+DMFT computational scheme to explore the electronic and structural properties of correlated materials from first principles. Our results show that electronic correlations are crucial to explain the electronic state, equilibrium crystal structure, and lattice stability of correlated materials [1]. In addition, I discuss application of the LDA+DMFT approach to compute the interatomic forces, which makes it possible to determine the atomic displacements and to perform structural optimization of correlated materials [2].
I. Leonov et al., PRL 106, 106405 (2011);

I. Leonov et al., PRL 115, 106402 (2015);

I. Leonov et al., PRB 91, 195115 (2015)
I. Leonov et al., PRL 112, 146401 (2014)